Information card for entry 2205444

Structure parameters

• Chemical name: 17β-hydroxy-28-norolean-12-ene-3,16-dione
• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC(=O)[C@]1(O)[C@H]2CC(CC1)(C)C)C)C)C
• Title of publication: 17β-Hydroxy-28-norolean-12-ene-3,16-dione
• Authors of publication: Bai, Suping; Yang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o967 - o968
• a: 7.273 ± 0.001 Å
• b: 11.298 ± 0.002 Å
• c: 30.344 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2493.4 ± 0.7 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes